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| SMILES: | O1C2C(C(C[NH2+]CCCOC)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C19H31NO4/c1-12-6-4-7-13-10-15-16(17(21)19(12,13)2)14(18(22)24-15)11-20-8-5-9-23-3/h7,12,14-17,20-21H,4-6,8-11H2,1-3H3/p+1/t12-,14-,15+,16+,17+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=53.93 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.468 g/mol | logS: -1.94562 | SlogP: 0.8713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0985997 | Sterimol/B1: 2.24704 | Sterimol/B2: 2.91745 | Sterimol/B3: 5.30494 | |||
| Sterimol/B4: 7.61671 | Sterimol/L: 18.1623 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.86 | Positive charged surface: 480.705 | Negative charged surface: 115.155 | Volume: 348.625 | |||
| Hydrophobic surface: 447.836 | Hydrophilic surface: 148.024 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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